Results 121 to 130 of about 305,085 (308)

DFT-PCM studies of the solvent effects on the absorption properties of DCM

, 2009
In this paper, we have performed the optimized structures of the red emitting material, 4-(dicyanomethylene)-2-methyl-6-[p-(dimethyl amino) styryl]-4H-pyran (DCM), with different polarity solvent environments by using the density functional theory (DFT ...
王伯昌; Wang, Bo-cheng
core   +1 more source

Preferential Interfacial Engineering of Hydrogels via Interdigitated Nanoparticle Assembly

Advanced Functional Materials, EarlyView.
Robust surface functionalization of hydrogel surfaces is performed via interdigitated metal nanoparticle assembly, inducing strong affinity with the hydrogel matrix. The partially exposed nanoparticle domains act as interfacial nanobridges that mediate both chemical and physical bonding with diverse materials, including small molecules, fluorous ...
Hyeonjin Kim, Hyeseoung Lim, Ji Min Lee, Heeyeon Kang, Yongkwon Song, Woojae Chang, So‐Jin Park, Jin Yoo, Atsushi Hozumi, Jinhan Cho, Jongkuk Ko, Sanghyuk Wooh   +11 more
wiley   +1 more source

Exploratory evaluation supported by experimental and modeling approaches of Inula viscosa root extract as a potent corrosion inhibitor for mild steel in a 1 M HCl solution

Open Life Sciences
The corrosion of metals poses a threat to the economy, the environment, and human health due to undesirable reactions and contaminated products. Corrosion inhibitors, including natural products, can play a key role in protecting metallic materials ...
Adil Mahraz Mohamed, Salim Rajae, Loukili El Hassania, Assouguem Amine, Kara Mohammed, Ullah Riaz, Bari Ahmed, Fidan Hafize, Laftouhi Abdelouahid, Mounadi Idrissi Amine, Hammouti Belkheir, Rais Zakia, Taleb Mustapha   +12 more
doaj   +1 more source

Anisotropic Phonon Dynamics and Directional Transport in Actinide Van der Waals Semiconductor Uranium Triselenide

Advanced Functional Materials, EarlyView.
USe3 is introduced as an actinide van der Waals semiconductor that mirrors the quasi‐one‐dimensional physics of transition‐metal trichalcogenides. Polarization‐resolved Raman spectroscopy on exfoliated flakes maps strong in‐plane phonon anisotropy and strain‐tunable mode shifts.
Aljoscha Söll, Valentino Jadriško, Sourav Dey, Nassima Benchtaber, Kalyan Sarkar, Borna Radatović, Jan Luxa, Fedor Lipilin, Kseniia Mosina, Vojtěch Kundrát, Jakub Zalesak, Jana Vejpravová, Martin Žáček, Szymon J. Zelewski, Nikolas Antonatos, Christoph Gadermaier, José J. Baldoví, Zdeněk Sofer   +17 more
wiley   +1 more source

High‐Efficiency Deep Blue Single‐Gaussian Europium(II) Emitters and Their Emitter‐Host Interactions

Advanced Functional Materials, EarlyView.
Crown‐ether ligands and carborate anions enable vacuum‐processable Eu(II) emitters with efficient single‐Gaussian deep‐blue luminescence. Combined photophysical and computational analyses reveal that excited‐electron confinement and steric shielding of the europium center jointly govern compatibility with OLED host materials, establishing molecular ...
Mahmoud Soleimani, Paulius Imbrasas, Jan‐Michael Mewes, Felix Kaden, Stephanie Anna Buchholtz, Karl Leo, Sebastian Schellhammer, Carsten Rothe, Sebastian Reineke   +8 more
wiley   +1 more source

Physics‐Grounded Materials Artificial Intelligence for Reliable Materials Discovery

Advanced Functional Materials, EarlyView.
Physics‐Grounded Materials AI (PhysMat AI) integrates physical priors, descriptors, constraints, verification, and data infrastructure into a unified full‐stack framework, enabling reliable, interpretable, and autonomous AI‐driven materials discovery.
Yuhang Wang, Qian Wang, Seong‐Hoon Jang, Hao Li   +3 more
wiley   +1 more source

A DFT/MRCI Hamiltonian Parameterized Using Only Ab Initio Data: I. Valence Excited States [PDF]

A new combined density functional theory and multi-reference configuration interaction (DFT/MRCI) Hamiltonian parameterized solely using benchmark ab initio electronic structure obtained from the QUEST databases is presented. This new formulation differs
Teagan, Costain, Victoria, Ogden, Simon, Neville, Michael, Schuurman   +3 more
core   +2 more sources

Spatially Regulated Silicon Clusters in Trimodal Composite Anodes for High‐Energy Lithium‐Ion Batteries

Advanced Functional Materials, EarlyView.
A trimodal anode architecture spatially regulates silicon clusters within confined interstitial environments formed by graphite and contorted hexabenzocoronene. This confinement suppresses silicon aggregation and localized stress while enabling efficient Li‐ion transport, achieving high‐capacity, stable lithium‐ion batteries.
Jeongmi Joo, Minsung Kang, Seung Hak Oh, Jee Ho Ha, Hyunji Cha, Jimin Han, Ji‐Su Lim, Dae Hyeon Kwon, Won‐Jin Kwak, Sang Kyu Kwak, Seokhoon Ahn, Seok Ju Kang   +11 more
wiley   +1 more source

Designing Vanadium‐Based Oxide Electrocatalysts for Water Splitting: Experimental and Mechanistic Insights with Machine Learning

Advanced Functional Materials, EarlyView.
This review establishes structure‐property‐mechanism relationships across six modification strategies for V‐based oxide water‐splitting electrocatalysts: lattice engineering, heteroatom doping, interface engineering, carbon‐based hybridization, morphology engineering, and surface reconstruction and pre‐catalyst design, where dissolution is reframed as ...
Youness El Issmaeli, Amina Lahrichi, Hoje Chun, Rafael Gómez‐Bombarelli, Bruno G. Pollet   +4 more
wiley   +1 more source

Ultrathin Amphipathic Dual‐Polymer Networks: Unlocking Hyper‐Permeable CO2 Capture via Solvent‐Mediated Poly(Ethylene Oxide) Amorphization

Advanced Functional Materials, EarlyView.
Hydrophilic PEO‐copolymers and hydrophobic PDMS are physically integrated via a compatibilizing solvent into an amphipathic dual‐polymer network with versatile interfacial affinity and completely amorphized PEO segments for hyper‐permeable CO2 transport.
Ji Wu, Fan Feng, Baiwang Zhao, Jordan Yuan Zhe Ng, Kaiyu Wang, Can Zeng Liang, Guangtai Zheng, Boxuan Zhao, Tai‐Shung Chung, Sui Zhang   +9 more
wiley   +1 more source